mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 14:03:37 +01:00
399 lines
12 KiB
Fortran
399 lines
12 KiB
Fortran
|
|
BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_final_grid, 3)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! int2_grad1_u12_ao(i,j,ipoint,:) = \int dr2 [\grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
|
|
!
|
|
! where r1 = r(ipoint)
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, m, jpoint
|
|
double precision :: time0, time1
|
|
double precision :: x, y, z, r2
|
|
double precision :: dx, dy, dz
|
|
double precision :: tmp_ct
|
|
double precision :: tmp0, tmp1, tmp2
|
|
double precision :: tmp0_x, tmp0_y, tmp0_z
|
|
double precision :: tmp1_x, tmp1_y, tmp1_z
|
|
|
|
PROVIDE j2e_type
|
|
PROVIDE j1e_type
|
|
|
|
call wall_time(time0)
|
|
|
|
print*, ' providing int2_grad1_u12_ao ...'
|
|
|
|
if(read_tc_integ) then
|
|
|
|
print*, ' Reading int2_grad1_u12_ao from ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
|
|
|
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
|
|
read(11) int2_grad1_u12_ao
|
|
close(11)
|
|
|
|
else
|
|
|
|
if(tc_integ_type .eq. "analytic") then
|
|
|
|
write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet.'
|
|
stop
|
|
|
|
elseif(tc_integ_type .eq. "numeric") then
|
|
|
|
print *, ' Numerical integration over r1 and r2 will be performed'
|
|
|
|
! TODO combine 1shot & int2_grad1_u12_ao_num
|
|
|
|
PROVIDE int2_grad1_u12_ao_num
|
|
int2_grad1_u12_ao = int2_grad1_u12_ao_num
|
|
|
|
!PROVIDE int2_grad1_u12_ao_num_1shot
|
|
!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
|
|
|
|
elseif(tc_integ_type .eq. "semi-analytic") then
|
|
|
|
print*, ' Numerical integration over r1, with analytical integration over r2'
|
|
|
|
! ---
|
|
|
|
if(j2e_type .eq. "None") then
|
|
|
|
int2_grad1_u12_ao = 0.d0
|
|
|
|
elseif( (j2e_type .eq. "Mu") .and. &
|
|
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
|
|
|
PROVIDE int2_grad1_u2e_ao
|
|
int2_grad1_u12_ao = int2_grad1_u2e_ao
|
|
|
|
else
|
|
|
|
print *, ' Error in int2_grad1_u12_ao: Unknown Jastrow'
|
|
stop
|
|
|
|
endif ! j2e_type
|
|
|
|
! ---
|
|
|
|
if(j1e_type .ne. "None") then
|
|
|
|
PROVIDE elec_num
|
|
PROVIDE ao_overlap
|
|
PROVIDE j1e_gradx j1e_grady j1e_gradz
|
|
|
|
tmp_ct = 1.d0 / (dble(elec_num) - 1.d0)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z) &
|
|
!$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, ao_overlap, &
|
|
!$OMP j1e_gradx, j1e_grady, j1e_gradz, int2_grad1_u12_ao)
|
|
!$OMP DO
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp0_x = tmp_ct * j1e_gradx(ipoint)
|
|
tmp0_y = tmp_ct * j1e_grady(ipoint)
|
|
tmp0_z = tmp_ct * j1e_gradz(ipoint)
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
int2_grad1_u12_ao(i,j,ipoint,1) = int2_grad1_u12_ao(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j)
|
|
int2_grad1_u12_ao(i,j,ipoint,2) = int2_grad1_u12_ao(i,j,ipoint,2) + tmp0_y * ao_overlap(i,j)
|
|
int2_grad1_u12_ao(i,j,ipoint,3) = int2_grad1_u12_ao(i,j,ipoint,3) + tmp0_z * ao_overlap(i,j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
endif ! j1e_type
|
|
|
|
! ---
|
|
|
|
else
|
|
|
|
write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet'
|
|
stop
|
|
|
|
endif ! tc_integ_type
|
|
|
|
endif ! read_tc_integ
|
|
|
|
|
|
if(write_tc_integ .and. mpi_master) then
|
|
|
|
print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
|
|
|
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
|
|
call ezfio_set_work_empty(.False.)
|
|
write(11) int2_grad1_u12_ao
|
|
close(11)
|
|
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
|
endif
|
|
|
|
call wall_time(time1)
|
|
print*, ' wall time for int2_grad1_u12_ao (min) =', (time1-time0)/60.d0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_points_final_grid)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! int2_grad1_u12_square_ao = -(1/2) x int dr2 chi_l(r2) chi_j(r2) [grad_1 u(r1,r2)]^2
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, m, jpoint
|
|
double precision :: x, y, z, r2
|
|
double precision :: dx, dy, dz, dr2
|
|
double precision :: dx1, dy1, dz1, dx2, dy2, dz2, dr12
|
|
double precision :: tmp_ct, tmp_ct1, tmp_ct2
|
|
double precision :: tmp0, tmp1, tmp2
|
|
double precision :: tmp3, tmp4, tmp5, tmp6
|
|
double precision :: tmp0_x, tmp0_y, tmp0_z
|
|
double precision :: tmp1_x, tmp1_y, tmp1_z
|
|
double precision :: time0, time1
|
|
|
|
PROVIDE j2e_type
|
|
PROVIDE j1e_type
|
|
PROVIDE tc_integ_type
|
|
|
|
call wall_time(time0)
|
|
|
|
print*, ' providing int2_grad1_u12_square_ao ...'
|
|
|
|
if(tc_integ_type .eq. "analytic") then
|
|
|
|
write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet.'
|
|
stop
|
|
|
|
elseif(tc_integ_type .eq. "numeric") then
|
|
|
|
print *, ' Numerical integration over r1 and r2 will be performed'
|
|
|
|
! TODO combine 1shot & int2_grad1_u12_square_ao_num
|
|
|
|
PROVIDE int2_grad1_u12_square_ao_num
|
|
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
|
|
|
|
!PROVIDE int2_grad1_u12_square_ao_num_1shot
|
|
!int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
|
|
|
|
elseif(tc_integ_type .eq. "semi-analytic") then
|
|
|
|
print*, ' Numerical integration over r1, with analytical integration over r2'
|
|
|
|
! ---
|
|
|
|
if(j2e_type .eq. "None") then
|
|
|
|
int2_grad1_u12_square_ao = 0.d0
|
|
|
|
elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
|
|
|
|
PROVIDE int2_grad1u2_grad2u2
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, j, ipoint) &
|
|
!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, int2_grad1u2_grad2u2)
|
|
!$OMP DO SCHEDULE (static)
|
|
do ipoint = 1, n_points_final_grid
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
int2_grad1_u12_square_ao(i,j,ipoint) = -0.5d0 * int2_grad1u2_grad2u2(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
FREE int2_grad1u2_grad2u2
|
|
|
|
elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
|
|
|
|
PROVIDE mu_erf
|
|
PROVIDE env_val env_grad
|
|
|
|
if(use_ipp) then
|
|
|
|
! the term u12_grad1_u12_env_grad1_env is added directly for performance
|
|
PROVIDE u12sq_envsq grad12_j12
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, j, ipoint) &
|
|
!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_envsq, grad12_j12)
|
|
!$OMP DO SCHEDULE (static)
|
|
do ipoint = 1, n_points_final_grid
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_envsq(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
FREE u12sq_envsq grad12_j12
|
|
|
|
else
|
|
|
|
PROVIDE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, j, ipoint) &
|
|
!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_envsq, grad12_j12, u12_grad1_u12_env_grad1_env)
|
|
!$OMP DO SCHEDULE (static)
|
|
do ipoint = 1, n_points_final_grid
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_envsq(i,j,ipoint) + u12_grad1_u12_env_grad1_env(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
FREE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
|
|
|
|
endif ! use_ipp
|
|
|
|
elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
|
|
|
|
PROVIDE mu_erf
|
|
PROVIDE env_type env_val env_grad
|
|
|
|
if(use_ipp) then
|
|
|
|
! do not free int2_u2_env2 here
|
|
PROVIDE int2_u2_env2
|
|
PROVIDE int2_grad1u2_grad2u2_env2
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, j, ipoint, tmp0_x, tmp0_y, tmp0_z, tmp1, tmp2) &
|
|
!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, &
|
|
!$OMP env_val, env_grad, int2_u2_env2, int2_grad1u2_grad2u2_env2)
|
|
!$OMP DO SCHEDULE (static)
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp0_x = env_grad(1,ipoint)
|
|
tmp0_y = env_grad(2,ipoint)
|
|
tmp0_z = env_grad(3,ipoint)
|
|
tmp1 = -0.5d0 * (tmp0_x * tmp0_x + tmp0_y * tmp0_y + tmp0_z * tmp0_z)
|
|
tmp2 = 0.5d0 * env_val(ipoint) * env_val(ipoint)
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
int2_grad1_u12_square_ao(i,j,ipoint) = tmp1 * int2_u2_env2(i,j,ipoint) + tmp2 * int2_grad1u2_grad2u2_env2(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
FREE int2_grad1u2_grad2u2_env2
|
|
|
|
else
|
|
|
|
PROVIDE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, j, ipoint) &
|
|
!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_envsq, grad12_j12, u12_grad1_u12_env_grad1_env)
|
|
!$OMP DO SCHEDULE (static)
|
|
do ipoint = 1, n_points_final_grid
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_envsq(i,j,ipoint) + u12_grad1_u12_env_grad1_env(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
FREE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12
|
|
|
|
endif ! use_ipp
|
|
|
|
else
|
|
|
|
print *, ' Error in int2_grad1_u12_square_ao: Unknown Jastrow'
|
|
stop
|
|
|
|
endif ! j2e_type
|
|
|
|
! ---
|
|
|
|
if(j1e_type .ne. "None") then
|
|
|
|
PROVIDE elec_num
|
|
PROVIDE ao_overlap
|
|
PROVIDE j1e_gradx j1e_grady j1e_gradz
|
|
PROVIDE int2_grad1_u2e_ao
|
|
|
|
tmp_ct1 = -1.0d0 / (dble(elec_num) - 1.d0)
|
|
tmp_ct2 = -0.5d0 / ((dble(elec_num) - 1.d0) * (dble(elec_num) - 1.d0))
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint, i, j, dx, dy, dz, r2, &
|
|
!$OMP tmp0, tmp0_x, tmp0_y, tmp0_z) &
|
|
!$OMP SHARED (ao_num, n_points_final_grid, &
|
|
!$OMP tmp_ct1, tmp_ct2, ao_overlap, &
|
|
!$OMP j1e_gradx, j1e_grady, j1e_gradz, &
|
|
!$OMP int2_grad1_u2e_ao, int2_grad1_u12_square_ao)
|
|
!$OMP DO
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
dx = j1e_gradx(ipoint)
|
|
dy = j1e_grady(ipoint)
|
|
dz = j1e_gradz(ipoint)
|
|
r2 = dx*dx + dy*dy + dz*dz
|
|
|
|
tmp0 = tmp_ct2 * r2
|
|
tmp0_x = tmp_ct1 * dx
|
|
tmp0_y = tmp_ct1 * dy
|
|
tmp0_z = tmp_ct1 * dz
|
|
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
|
|
int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) &
|
|
+ tmp0 * ao_overlap(i,j) &
|
|
+ tmp0_x * int2_grad1_u2e_ao(i,j,ipoint,1) &
|
|
+ tmp0_y * int2_grad1_u2e_ao(i,j,ipoint,2) &
|
|
+ tmp0_z * int2_grad1_u2e_ao(i,j,ipoint,3)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
endif ! j1e_type
|
|
|
|
! ---
|
|
|
|
else
|
|
|
|
write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet'
|
|
stop
|
|
|
|
endif ! tc_integ_type
|
|
|
|
call wall_time(time1)
|
|
print*, ' wall time for int2_grad1_u12_square_ao (min) = ', (time1-time0) / 60.d0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|